N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 591550
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2cc3c(NC(=O)CO3)cc2)CCC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O4/c1-11(2)17-22-18(28-23-17)12-4-3-7-24(9-12)19(26)20-13-5-6-14-15(8-13)27-10-16(25)21-14/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: SYCMATLFQNPVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)piperidine-1-carboxamide
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4440491
• LogD (pH = 7.4): 2.4440262
• Log P: 2.4440494
• 摩尔折射率: 104.683 cm^3
• 极化性: 38.056927 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.52
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3